1002 papers
This collection explores the fascinating intersection where the laws of physics meet the complex machinery of chemistry. Here, researchers investigate how quantum mechanics governs molecular bonds, how light interacts with matter at the atomic scale, and how fundamental forces shape chemical reactions. It is a realm where abstract mathematical models collide with tangible substances to reveal the hidden mechanisms driving our material world.
On Gist.Science, we process every new preprint in this category directly from arXiv to make these discoveries accessible to everyone. Whether you are a seasoned expert or a curious reader, you will find both plain-language explanations and detailed technical summaries for each paper. Below are the latest contributions from the community pushing the boundaries of physical chemistry.
This paper introduces a systematic hierarchy of $GW$-based approximations that progressively reduce the dynamical content of the self-energy to bridge fully dynamical methods with purely static Hamiltonians, demonstrating that consistently derived partially static schemes and a novel static Hermitian self-energy can accurately predict molecular ionization energies while significantly simplifying computational complexity.
This study reveals that while fluorite-type rare-earth oxides with increasing configurational entropy retain their cubic structure up to 30 GPa, they exhibit a pressure-induced anomaly between 9–16 GPa attributed to local lattice distortions, with the higher-entropy (CePrLa)O showing reduced stability and early amorphization above 22 GPa.
By combining density functional theory calculations with high-pressure experiments, this study identifies and characterizes two pressure-induced phase transitions in the fast-ion conductor BaSnF4 at 10 GPa and 32 GPa, demonstrating the potential for tuning ionic transport properties in solid-state battery electrolytes through structural reorganization.
This paper introduces the "Gamma-Fit" analytical framework to accurately model the multiexponential photoluminescence decays of TADF emitters by accounting for conformational and kinetic heterogeneity in disordered solid-state films, while also validating these experimental findings through semiclassical Marcus-like computations that emphasize the critical role of conformational ensembles and multiple RISC-active triplet states in determining OLED efficiency.
This paper introduces Reinforcement-Learning-Designed Quantum Logic Spectroscopy (RL-QLS), a novel framework that utilizes reinforcement learning to optimize pulse sequences for preparing polyatomic molecular ions, such as HO and CaH, into pure quantum states, thereby enabling high-precision tests of fundamental physics despite complex internal structures and environmental disturbances.
This paper introduces "Integral Decimation," a quantum-inspired algorithm that decomposes multidimensional integrals into a spectral tensor train representation to overcome the curse of dimensionality, enabling efficient and accurate calculations of free energy, entropy, and quantum dynamics in high-dimensional systems where conventional methods fail.
This paper proposes a data-efficient pre-training strategy for machine learned interaction potentials that leverages inexpensive classical force field data to achieve robust and stable molecular dynamics simulations, which are then refined with a small amount of expensive ab initio data to accurately model complex intermolecular and reactive behaviors.
This paper presents a newly optimized set of Lennard-Jones parameters for monovalent ions specifically tailored for the 1D- and 3D-RISM solvation framework, which significantly improves the accuracy of predicted hydration free energies, ion-oxygen distances, and mean activity coefficients across various salt concentrations compared to previous models.
This study computationally demonstrates that the vibrational frequency shifts of probe molecules result from a competition where strong electrostatic interactions must overcome dominant Pauli repulsion to cause redshifting, while field inhomogeneity further modulates these shifts by either reinforcing redshifts or enhancing blueshifts depending on atomic mass and field sign.
This paper introduces a fragment-based configuration interaction framework that constructs unified, interpretable diabatic Hamiltonians to systematically describe biexcitonic processes in molecular aggregates, revealing the critical role of charge-transfer configurations as gateways in phenomena like singlet fission and exciton annihilation.